Bioinformatics | Chemistry | Drug Development | Molecular Biology Reducing overconfident errors in molecular property classification using Posterior Network. July 15, 2024
Chemical Engineering | Materials Science | Pharmaceutical Chemistry Gram matrix: an efficient representation of molecular conformation and learning objective for molecular pretraining. July 11, 2024
Bioinformatics | Oncology | Pharmacology Deep representation learning of chemical-induced transcriptional profile for phenotype-based drug discovery. June 25, 2024
Bioinformatics | Oncology | Pharmacology KinomeMETA: meta-learning enhanced kinome-wide polypharmacology profiling. December 19, 2023
Chemoinformatics | Drug design | Pharmaceutical Sciences Tora3D: an autoregressive torsion angle prediction model for molecular 3D conformation generation. June 7, 2023
Artificial Intelligence | Drug Discovery | Pharmaceutical Sciences MolFilterGAN: a progressively augmented generative adversarial network for triaging AI-designed molecules. April 8, 2023
Gastroenterology | Pharmacology Discovery of Pyrazolo[3,4-]pyridazinone Derivatives as Selective DDR1 Inhibitors via Deep Learning Based Design, Synthesis, and Biological Evaluation. November 25, 2021
Biomedicine | RNA Biology | Transcriptomics Drug target inference by mining transcriptional data using a novel graph convolutional network framework. October 22, 2021
Chemistry | Drug design | Pharmaceuticals A hybrid framework for improving uncertainty quantification in deep learning-based QSAR regression modeling. September 21, 2021
Neuropsychiatry | Neuroscience | Pharmacology Automated design and optimization of multitarget schizophrenia drug candidates by deep learning. August 5, 2020
Chemistry | Drug Discovery | Pharmaceutical Sciences Pushing the boundaries of molecular representation for drug discovery with graph attention mechanism. August 13, 2019
Drug Discovery | Pharmacology Deep Learning Enhancing Kinome-Wide Polypharmacology Profiling: Model Construction and Experiment Validation. July 31, 2019